N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H25IN2O3S — CID 135589092

IUPACN-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(I)c1O
InChIInChI=1S/C25H25IN2O3S/c1-2-31-20-13-17(12-19(26)23(20)29)15-28-25-22(18-10-6-7-11-21(18)32-25)24(30)27-14-16-8-4-3-5-9-16/h3-5,8-9,12-13,15,29H,2,6-7,10-11,14H2,1H3,(H,27,30)/b28-15-
InChIKeyKVFGDEPNHDNWHM-MBTHVWNTSA-N
MW560.46 g/mol
LogP6.02
Rot. Bonds7

About N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 135589092) has the molecular formula C25H25IN2O3S and a molecular weight of 560.46 g/mol. Its IUPAC name is N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID135589092
Molecular FormulaC25H25IN2O3S
Molecular Weight560.46 g/mol
Exact Mass560.06
IUPAC NameN-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(I)c1O
InChIInChI=1S/C25H25IN2O3S/c1-2-31-20-13-17(12-19(26)23(20)29)15-28-25-22(18-10-6-7-11-21(18)32-25)24(30)27-14-16-8-4-3-5-9-16/h3-5,8-9,12-13,15,29H,2,6-7,10-11,14H2,1H3,(H,27,30)/b28-15-
InChIKeyKVFGDEPNHDNWHM-MBTHVWNTSA-N
XLogP6.02
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.46
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137162369
N-benzyl-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126002647
(6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137085612
(6S)-6-tert-butyl-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027374
2-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126023214
N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717629
N-benzyl-2-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6247635
2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135607389
N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22525432
N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207215
N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6323641
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717602

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 135589092) is N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc(I)c1O.
What is the InChIKey of N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KVFGDEPNHDNWHM-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H25IN2O3S/c1-2-31-20-13-17(12-19(26)23(20)29)15-28-25-22(18-10-6-7-11-21(18)32-25)24(30)27-14-16-8-4-3-5-9-16/h3-5,8-9,12-13,15,29H,2,6-7,10-11,14H2,1H3,(H,27,30)/b28-15-.
What are the key properties of N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 560.46 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135589092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).